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(a) Molecular dynamics prediction of the superimposition of radioimaging agent 5 (cyan) with DUPA (green) and GPI-18314 (brown) in the active site of the protein. The protein is depicted in ribbon-cartoon mode, and side chains are depicted in stick mode (indicated in standard one letter code). Binding modes of compounds 5 [(b), (c) side and (f) top view (hydrophobic sites = green, hydrophilic sites = blue, surfaces exposed to solvent = red)], (d) compound 3 and (e) compound 6.
